tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate

C16H27F2NO4 — CID 118102939

IUPACtert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)CCCC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27F2NO4/c1-5-22-13(20)9-7-6-8-12-10-16(17,18)11-19(12)14(21)23-15(2,3)4/h12H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyMROOJEBIBMDPBJ-GFCCVEGCSA-N
MW335.39 g/mol
LogP3.75
Rot. Bonds6

About tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 118102939) has the molecular formula C16H27F2NO4 and a molecular weight of 335.39 g/mol. Its IUPAC name is tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID118102939
Molecular FormulaC16H27F2NO4
Molecular Weight335.39 g/mol
Exact Mass335.19
IUPAC Nametert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCCOC(=O)CCCC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27F2NO4/c1-5-22-13(20)9-7-6-8-12-10-16(17,18)11-19(12)14(21)23-15(2,3)4/h12H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyMROOJEBIBMDPBJ-GFCCVEGCSA-N
XLogP3.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate (CID 118102939) is tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate is CCOC(=O)CCCC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is MROOJEBIBMDPBJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H27F2NO4/c1-5-22-13(20)9-7-6-8-12-10-16(17,18)11-19(12)14(21)23-15(2,3)4/h12H,5-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(5-ethoxy-5-oxopentyl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118102939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).